4-[(2-methylazetidin-1-yl)methyl]oxane-4-carboxylic acid

C11H19NO3 — CID 115440671

IUPAC4-[(2-methylazetidin-1-yl)methyl]oxane-4-carboxylic acid
SMILESCC1CCN1CC1(C(=O)O)CCOCC1
InChIInChI=1S/C11H19NO3/c1-9-2-5-12(9)8-11(10(13)14)3-6-15-7-4-11/h9H,2-8H2,1H3,(H,13,14)
InChIKeyNQWBNVDAZZQQKJ-UHFFFAOYSA-N
MW213.28 g/mol
LogP0.96
Rot. Bonds3

About 4-[(2-methylazetidin-1-yl)methyl]oxane-4-carboxylic acid

4-[(2-methylazetidin-1-yl)methyl]oxane-4-carboxylic acid (PubChem CID 115440671) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 4-[(2-methylazetidin-1-yl)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methylazetidin-1-yl)methyl]oxane-4-carboxylic acid
PubChem CID115440671
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name4-[(2-methylazetidin-1-yl)methyl]oxane-4-carboxylic acid
SMILESCC1CCN1CC1(C(=O)O)CCOCC1
InChIInChI=1S/C11H19NO3/c1-9-2-5-12(9)8-11(10(13)14)3-6-15-7-4-11/h9H,2-8H2,1H3,(H,13,14)
InChIKeyNQWBNVDAZZQQKJ-UHFFFAOYSA-N
XLogP0.96
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-methylpyrrolidin-1-yl)methyl]oxolane-3-carboxylic acid
CID 62271543
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylmethyl)oxane-4-carboxylic acid
CID 82752836
4-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]oxane-4-carboxylic acid
CID 62888173
4-[(2-propylpiperidin-1-yl)methyl]oxane-4-carboxylic acid
CID 83061533
4-(azocan-1-ylmethyl)oxane-4-carboxylic acid
CID 62392737
[4-[(2,4-dimethylpiperidin-1-yl)methyl]oxan-4-yl]methanol
CID 55067010
4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]oxane-4-carboxylic acid
CID 67231994
1-(morpholin-4-ylmethyl)cyclopropane-1-carboxylic acid
CID 68756904
4-[[(2-methylazepane-1-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115440562
4-[[(2,4-dimethylpiperidine-1-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115440502
4-[(3,3,4-trimethylpiperazin-1-yl)methyl]oxane-4-carboxylic acid
CID 63619746
3-[(3,4-dimethylpyrrolidin-1-yl)methyl]oxolane-3-carboxylic acid
CID 79183754

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylazetidin-1-yl)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(2-methylazetidin-1-yl)methyl]oxane-4-carboxylic acid (CID 115440671) is 4-[(2-methylazetidin-1-yl)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(2-methylazetidin-1-yl)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(2-methylazetidin-1-yl)methyl]oxane-4-carboxylic acid is CC1CCN1CC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[(2-methylazetidin-1-yl)methyl]oxane-4-carboxylic acid?
The InChIKey is NQWBNVDAZZQQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-9-2-5-12(9)8-11(10(13)14)3-6-15-7-4-11/h9H,2-8H2,1H3,(H,13,14).
What are the key properties of 4-[(2-methylazetidin-1-yl)methyl]oxane-4-carboxylic acid?
4-[(2-methylazetidin-1-yl)methyl]oxane-4-carboxylic acid has a molecular weight of 213.28 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylazetidin-1-yl)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115440671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).